4-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 206397
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCCC(=O)O)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-2-3-5-13-10-19(24)26-16-11-14(7-8-15(13)16)25-12-17(21)20-9-4-6-18(22)23/h7-8,10-11H,2-6,9,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: KNGWRBCOASBCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(4-butyl-2-oxochromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164262307
• PubChem CID: 1807621

CALCULATED PROPERTIES

• Acid pKa: 3.8019161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45681795
• LogD (pH = 7.4): -1.1043386
• Log P: 2.157163
• Molar Refractivity: 94.4393 cm^3
• Polarizability: 36.56894 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds